N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde

C42H49ClN2O5S — CID 145231206

IUPACN-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde
SMILESCNCCS(=O)(=O)O.Cc1cc(Cl)ccc1-c1ccc(NC(=O)Cc2ccc(C3=CCC(C4(C)CC4)CC3)cc2)cc1.Cc1ccc(C=O)cc1
InChIInChI=1S/C31H32ClNO.C8H8O.C3H9NO3S/c1-21-19-27(32)13-16-29(21)25-9-14-28(15-10-25)33-30(34)20-22-3-5-23(6-4-22)24-7-11-26(12-8-24)31(2)17-18-31;1-7-2-4-8(6-9)5-3-7;1-4-2-3-8(5,6)7/h3-7,9-10,13-16,19,26H,8,11-12,17-18,20H2,1-2H3,(H,33,34);2-6H,1H3;4H,2-3H2,1H3,(H,5,6,7)
InChIKeyHQYAAQXCVZWKLC-UHFFFAOYSA-N
MW729.38 g/mol
LogP9.38
Rot. Bonds10

About N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde

N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde (PubChem CID 145231206) has the molecular formula C42H49ClN2O5S and a molecular weight of 729.38 g/mol. Its IUPAC name is N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde.

Molecular Properties

Compound NameN-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde
PubChem CID145231206
Molecular FormulaC42H49ClN2O5S
Molecular Weight729.38 g/mol
Exact Mass728.31
IUPAC NameN-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde
SMILESCNCCS(=O)(=O)O.Cc1cc(Cl)ccc1-c1ccc(NC(=O)Cc2ccc(C3=CCC(C4(C)CC4)CC3)cc2)cc1.Cc1ccc(C=O)cc1
InChIInChI=1S/C31H32ClNO.C8H8O.C3H9NO3S/c1-21-19-27(32)13-16-29(21)25-9-14-28(15-10-25)33-30(34)20-22-3-5-23(6-4-22)24-7-11-26(12-8-24)31(2)17-18-31;1-7-2-4-8(6-9)5-3-7;1-4-2-3-8(5,6)7/h3-7,9-10,13-16,19,26H,8,11-12,17-18,20H2,1-2H3,(H,33,34);2-6H,1H3;4H,2-3H2,1H3,(H,5,6,7)
InChIKeyHQYAAQXCVZWKLC-UHFFFAOYSA-N
XLogP9.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.38
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 143942531
2-(3,4-dimethylphenyl)-N-(4-formylphenyl)acetamide
CID 106912167
(2S)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(4-chloro-2-methylphenyl)phenyl]propanamide;sulfur trioxide
CID 158097816
2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 90834210
2-(3,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 2664751
2-[2-(4-chlorophenyl)ethylamino]-N-(4-methylphenyl)acetamide
CID 60647462
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
2-(2,4-dichlorophenyl)-N-(4-methylphenyl)acetamide
CID 2712173
N-[2-(4-chloroanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112997921
N-(4-formylphenyl)-2-phenylacetamide
CID 56932050
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217
N-(4-chloro-3-hydroxyphenyl)-2-(4-methylphenyl)acetamide
CID 64787693

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde?
The IUPAC name of N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde (CID 145231206) is N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde.
What is the SMILES notation for N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde?
The canonical SMILES for N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde is CNCCS(=O)(=O)O.Cc1cc(Cl)ccc1-c1ccc(NC(=O)Cc2ccc(C3=CCC(C4(C)CC4)CC3)cc2)cc1.Cc1ccc(C=O)cc1.
What is the InChIKey of N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde?
The InChIKey is HQYAAQXCVZWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO.C8H8O.C3H9NO3S/c1-21-19-27(32)13-16-29(21)25-9-14-28(15-10-25)33-30(34)20-22-3-5-23(6-4-22)24-7-11-26(12-8-24)31(2)17-18-31;1-7-2-4-8(6-9)5-3-7;1-4-2-3-8(5,6)7/h3-7,9-10,13-16,19,26H,8,11-12,17-18,20H2,1-2H3,(H,33,34);2-6H,1H3;4H,2-3H2,1H3,(H,5,6,7).
What are the key properties of N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde?
N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde has a molecular weight of 729.38 g/mol, XLogP of 9.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-methylphenyl)phenyl]-2-[4-[4-(1-methylcyclopropyl)cyclohexen-1-yl]phenyl]acetamide;2-(methylamino)ethanesulfonic acid;4-methylbenzaldehyde is sourced from PubChem (CID 145231206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).